1419
  Mrv0541 02231215292D          

 42 46  0  0  0  0            999 V2000
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    1.6500   -4.8745    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655   -5.7090    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636    4.2801    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615    5.4071    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886    5.7090    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8188    0.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187    1.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3709   -1.6173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -2.4257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8475    2.4910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8570    5.0232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3614   -2.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6613   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421   -2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420   -1.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901   -1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133   -2.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0997   -0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037   -3.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036   -2.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4845   -4.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -2.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749   -3.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8284    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5476    1.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5571    2.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8570    3.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195    3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2573    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195    4.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2763    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050    3.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6045    3.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9765    1.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050    4.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6905    4.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9860    2.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6905    3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6045    4.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9761    4.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 42  1  0  0  0  0
  5 42  1  0  0  0  0
  6 42  1  0  0  0  0
  7 19  1  0  0  0  0
  7 26  1  0  0  0  0
  8 26  2  0  0  0  0
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  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
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 10 18  1  0  0  0  0
 11 28  1  0  0  0  0
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 28 33  2  0  0  0  0
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 38 40  1  0  0  0  0
 38 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01419

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)C1=CC(=CC=C1)N1CCN(CCOC(=O)C2=CC=CC=C2NC2=C3C=CC(=CC3=NC=C2)C(F)(F)F)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C30H26F6N4O2/c31-29(32,33)20-4-3-5-22(18-20)40-14-12-39(13-15-40)16-17-42-28(41)24-6-1-2-7-25(24)38-26-10-11-37-27-19-21(30(34,35)36)8-9-23(26)27/h1-11,18-19H,12-17H2,(H,37,38)

> <INCHI_KEY>
NWGGKKGAFZIVBJ-UHFFFAOYSA-N

> <FORMULA>
C30H26F6N4O2

> <MOLECULAR_WEIGHT>
588.5435

> <EXACT_MASS>
588.195995326

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7308731281249996

> <JCHEM_AVERAGE_POLARIZABILITY>
55.48484598583648

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl 2-{[7-(trifluoromethyl)quinolin-4-yl]amino}benzoate

> <ALOGPS_LOGP>
6.30

> <JCHEM_LOGP>
8.386884484333335

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.689033935415786

> <JCHEM_PKA_STRONGEST_BASIC>
7.040454055241334

> <JCHEM_POLAR_SURFACE_AREA>
57.7

> <JCHEM_REFRACTIVITY>
147.0059

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01419

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Antrafenine

> <SYNONYMS>
Antrafenine

> <INTERNATIONAL_BRANDS>
Stakane

$$$$